REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2l5x_1_A DATA FIRST_RESID 9 DATA SEQUENCE NVKYNFMRII KYEFILNDAL NQSIIRANDQ YLTAAALHNL DEAVKFDMGA DATA SEQUENCE YKSSKDDAKI TVILRISKTQ LYVTAQDEDQ PVLLKEMPEI PKTITGSETN DATA SEQUENCE LLFFWETHGT KNYFTSVAHP NLFIATKQDY WVCLAGGPPS ITDFQILENQ DATA SEQUENCE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 N HA 0.000 4.731 4.740 -0.015 0.000 0.220 9 N C 0.000 175.498 175.510 -0.020 0.000 1.280 9 N CA 0.000 53.035 53.050 -0.025 0.000 0.885 9 N CB 0.000 38.459 38.487 -0.046 0.000 1.341 10 V N 2.899 122.802 119.914 -0.018 0.000 2.406 10 V HA 0.049 4.186 4.120 0.028 0.000 0.272 10 V C -0.700 175.348 176.094 -0.077 0.000 1.043 10 V CA 0.030 62.338 62.300 0.014 0.000 0.915 10 V CB 0.796 32.678 31.823 0.098 0.000 0.988 10 V HN 0.059 8.237 8.190 -0.021 0.000 0.466 11 K N 5.903 126.279 120.400 -0.041 0.000 2.123 11 K HA 0.276 4.388 4.320 -0.346 0.000 0.259 11 K C -0.607 176.046 176.600 0.088 0.000 0.960 11 K CA -1.513 54.703 56.287 -0.118 0.000 0.872 11 K CB 1.211 33.683 32.500 -0.046 0.000 1.079 11 K HN 0.100 8.359 8.250 0.016 0.000 0.440 12 Y N 1.149 121.498 120.300 0.081 0.000 2.385 12 Y HA 0.218 5.012 4.550 0.146 -0.157 0.341 12 Y C -0.216 175.791 175.900 0.178 0.000 0.965 12 Y CA -3.372 54.825 58.100 0.161 0.000 1.180 12 Y CB -0.479 38.131 38.460 0.251 0.000 1.139 12 Y HN -0.265 7.788 8.280 -0.379 0.000 0.502 13 N N 2.997 121.858 118.700 0.268 0.000 2.456 13 N HA 0.304 5.168 4.740 0.207 0.000 0.288 13 N C -0.358 175.235 175.510 0.139 0.000 1.059 13 N CA -1.425 51.712 53.050 0.145 0.000 0.946 13 N CB 2.408 40.884 38.487 -0.018 0.000 1.150 13 N HN -0.396 8.132 8.380 0.248 0.000 0.479 14 F N -0.157 119.882 119.950 0.147 0.000 2.578 14 F HA -0.016 4.791 4.527 0.203 -0.158 0.376 14 F C -1.078 174.789 175.800 0.111 0.000 1.085 14 F CA 0.061 58.150 58.000 0.149 0.000 1.260 14 F CB -0.278 38.794 39.000 0.120 0.000 1.095 14 F HN -0.344 8.226 8.300 0.450 0.000 0.573 15 M N 4.510 124.201 119.600 0.152 0.000 2.369 15 M HA -0.019 4.424 4.480 -0.061 0.000 0.254 15 M C -1.258 175.111 176.300 0.115 0.000 1.136 15 M CA 1.077 56.407 55.300 0.049 0.000 1.190 15 M CB 1.776 34.407 32.600 0.052 0.000 1.289 15 M HN 0.536 8.850 8.290 0.260 0.132 0.468 16 R N -3.968 116.645 120.500 0.189 0.000 2.634 16 R HA 0.143 4.612 4.340 0.215 0.000 0.263 16 R C -2.580 173.836 176.300 0.195 0.000 1.060 16 R CA -1.142 55.070 56.100 0.188 0.000 0.898 16 R CB 1.408 31.787 30.300 0.132 0.000 1.253 16 R HN -0.285 8.107 8.270 0.203 0.000 0.461 17 I N 2.929 123.608 120.570 0.182 0.000 2.379 17 I HA 0.126 4.395 4.170 0.164 0.000 0.290 17 I C 0.320 176.533 176.117 0.160 0.000 1.063 17 I CA -1.397 60.001 61.300 0.164 0.000 1.351 17 I CB -1.521 36.563 38.000 0.140 0.000 1.410 17 I HN 0.320 8.640 8.210 0.183 0.000 0.505 18 I N 6.644 127.300 120.570 0.144 0.000 6.652 18 I HA 0.003 4.229 4.170 0.093 0.000 0.177 18 I C -0.018 176.201 176.117 0.170 0.000 1.020 18 I CA -0.214 61.148 61.300 0.103 0.000 1.612 18 I CB 0.996 38.994 38.000 -0.004 0.000 1.403 18 I HN 0.138 8.433 8.210 0.141 0.000 0.575 19 K N -0.357 120.120 120.400 0.129 0.000 2.139 19 K HA 0.172 4.549 4.320 0.095 0.000 0.243 19 K C -1.985 174.773 176.600 0.263 0.000 0.983 19 K CA -0.526 55.861 56.287 0.166 0.000 0.890 19 K CB 2.324 34.908 32.500 0.141 0.000 1.090 19 K HN -0.156 8.128 8.250 0.057 0.000 0.445 20 Y N -5.330 115.086 120.300 0.192 0.000 2.562 20 Y HA 0.341 5.039 4.550 0.048 -0.118 0.345 20 Y C -0.616 175.092 175.900 -0.320 0.000 1.045 20 Y CA -1.882 56.206 58.100 -0.019 0.000 1.028 20 Y CB 3.082 41.517 38.460 -0.042 0.000 1.297 20 Y HN -0.256 7.794 8.280 -0.383 0.000 0.463 21 E N -2.005 118.173 120.200 -0.037 0.000 2.660 21 E HA -0.442 3.856 4.350 -0.087 0.000 0.260 21 E C -1.872 174.502 176.600 -0.376 0.000 1.122 21 E CA 1.430 57.715 56.400 -0.193 0.000 0.755 21 E CB -2.499 27.097 29.700 -0.174 0.000 1.345 21 E HN 0.005 8.357 8.360 0.112 0.076 0.421 22 F N -2.773 117.157 119.950 -0.033 0.000 2.422 22 F HA 0.262 4.747 4.527 -0.070 0.000 0.333 22 F C -0.126 175.640 175.800 -0.056 0.000 1.095 22 F CA -1.219 56.745 58.000 -0.061 0.000 1.038 22 F CB 2.005 40.958 39.000 -0.079 0.000 1.156 22 F HN -0.930 7.330 8.300 0.018 0.051 0.483 23 I N -2.144 118.507 120.570 0.135 0.000 2.412 23 I HA 0.379 4.531 4.170 -0.031 0.000 0.296 23 I C -1.570 174.570 176.117 0.038 0.000 0.987 23 I CA -1.357 59.953 61.300 0.016 0.000 1.180 23 I CB 1.680 39.651 38.000 -0.048 0.000 1.340 23 I HN 0.121 8.444 8.210 0.189 0.000 0.455 24 L N -0.661 120.567 121.223 0.007 0.000 2.295 24 L HA 0.464 4.844 4.340 0.067 0.000 0.285 24 L C -1.267 175.649 176.870 0.077 0.000 1.035 24 L CA -0.949 53.910 54.840 0.032 0.000 0.806 24 L CB 1.005 43.038 42.059 -0.043 0.000 1.214 24 L HN 0.016 8.226 8.230 -0.033 0.000 0.426 25 N N 1.495 120.290 118.700 0.158 0.000 2.240 25 N HA 0.593 5.624 4.740 0.218 -0.160 0.302 25 N C -1.047 174.648 175.510 0.308 0.000 1.106 25 N CA -1.566 51.606 53.050 0.203 0.000 0.778 25 N CB 3.936 42.488 38.487 0.108 0.000 1.431 25 N HN -0.124 8.344 8.380 0.147 0.000 0.479 26 D N 0.513 121.087 120.400 0.290 0.000 2.506 26 D HA 0.102 4.880 4.640 0.231 0.000 0.272 26 D C -0.413 175.904 176.300 0.028 0.000 1.214 26 D CA -1.398 52.683 54.000 0.135 0.000 1.067 26 D CB 2.053 42.766 40.800 -0.146 0.000 1.117 26 D HN -0.255 8.258 8.370 0.238 0.000 0.578 27 A N -2.900 119.887 122.820 -0.055 0.000 2.125 27 A HA -0.182 4.128 4.320 -0.015 0.000 0.219 27 A C 1.121 178.692 177.584 -0.021 0.000 1.156 27 A CA 1.944 53.959 52.037 -0.037 0.000 0.671 27 A CB -0.017 18.946 19.000 -0.062 0.000 0.794 27 A HN 0.336 8.403 8.150 -0.138 0.000 0.459 28 L N -3.684 117.526 121.223 -0.021 0.000 2.395 28 L HA -0.191 4.143 4.340 -0.009 0.000 0.218 28 L C -0.013 176.863 176.870 0.011 0.000 1.130 28 L CA 0.269 55.106 54.840 -0.005 0.000 0.826 28 L CB 0.143 42.201 42.059 -0.003 0.000 0.941 28 L HN -0.052 8.630 8.230 -0.039 -0.475 0.451 29 N N -2.321 116.395 118.700 0.026 0.000 2.573 29 N HA -0.419 4.445 4.740 0.056 -0.091 0.275 29 N C -2.043 173.492 175.510 0.042 0.000 1.208 29 N CA 0.955 54.029 53.050 0.039 0.000 0.688 29 N CB -1.077 37.425 38.487 0.025 0.000 0.882 29 N HN -0.215 8.014 8.380 0.026 0.167 0.548 30 Q N -0.725 119.113 119.800 0.063 0.000 2.274 30 Q HA 0.237 4.601 4.340 0.039 0.000 0.268 30 Q C -1.165 174.875 176.000 0.067 0.000 1.015 30 Q CA -1.851 53.985 55.803 0.055 0.000 0.775 30 Q CB 4.498 33.267 28.738 0.052 0.000 1.256 30 Q HN -0.608 7.821 8.270 0.089 -0.105 0.442 31 S N 4.775 120.494 115.700 0.032 0.000 2.533 31 S HA 0.067 4.859 4.470 0.020 -0.310 0.282 31 S C 0.660 175.258 174.600 -0.004 0.000 1.304 31 S CA 0.490 58.693 58.200 0.006 0.000 1.063 31 S CB 0.547 63.728 63.200 -0.031 0.000 0.881 31 S HN 0.592 8.919 8.310 0.022 -0.004 0.493 32 I N 1.489 122.049 120.570 -0.017 0.000 2.460 32 I HA -0.041 4.147 4.170 0.030 0.000 0.297 32 I C -1.808 174.257 176.117 -0.086 0.000 1.139 32 I CA 0.224 61.508 61.300 -0.028 0.000 1.340 32 I CB -1.921 36.046 38.000 -0.055 0.000 1.444 32 I HN -0.191 8.005 8.210 -0.023 0.000 0.557 33 I N 7.071 127.611 120.570 -0.049 0.000 2.488 33 I HA 0.102 4.204 4.170 -0.113 0.000 0.299 33 I C -1.312 174.782 176.117 -0.037 0.000 0.984 33 I CA -1.247 60.009 61.300 -0.073 0.000 1.250 33 I CB 2.284 40.239 38.000 -0.075 0.000 1.389 33 I HN -0.059 8.143 8.210 -0.014 0.000 0.488 34 R N 6.644 127.112 120.500 -0.054 0.000 2.242 34 R HA -0.085 4.265 4.340 0.016 0.000 0.334 34 R C -1.225 175.092 176.300 0.029 0.000 1.071 34 R CA 0.365 56.458 56.100 -0.012 0.000 0.922 34 R CB 0.120 30.393 30.300 -0.046 0.000 1.023 34 R HN -0.390 7.828 8.270 -0.086 0.000 0.458 35 A N 7.176 130.051 122.820 0.092 0.000 1.973 35 A HA 0.193 4.559 4.320 0.075 0.000 0.210 35 A C -0.314 177.354 177.584 0.141 0.000 1.200 35 A CA 0.779 52.888 52.037 0.120 0.000 0.707 35 A CB 1.238 20.344 19.000 0.177 0.000 0.862 35 A HN 0.527 8.754 8.150 0.129 0.000 0.461 36 N N -4.066 114.733 118.700 0.165 0.000 2.934 36 N HA 0.099 4.897 4.740 0.096 0.000 0.253 36 N C -2.429 173.133 175.510 0.087 0.000 1.466 36 N CA -0.617 52.513 53.050 0.132 0.000 0.858 36 N CB 2.575 41.176 38.487 0.189 0.000 1.459 36 N HN -0.467 8.025 8.380 0.187 0.000 0.532 37 D N -2.897 117.528 120.400 0.043 0.000 2.352 37 D HA -0.060 4.596 4.640 0.025 0.000 0.236 37 D C -1.127 175.162 176.300 -0.018 0.000 1.148 37 D CA 0.807 54.816 54.000 0.015 0.000 0.844 37 D CB 0.373 41.173 40.800 0.001 0.000 0.933 37 D HN 0.228 8.622 8.370 0.040 0.000 0.507 38 Q N -3.890 115.883 119.800 -0.044 0.000 2.225 38 Q HA -0.024 4.307 4.340 -0.133 -0.070 0.230 38 Q C -1.793 174.069 176.000 -0.231 0.000 0.729 38 Q CA 0.554 56.240 55.803 -0.194 0.000 0.918 38 Q CB 2.292 30.814 28.738 -0.359 0.000 1.262 38 Q HN -0.236 7.921 8.270 0.016 0.123 0.473 39 Y N -1.702 118.646 120.300 0.080 0.000 2.393 39 Y HA 0.254 4.843 4.550 0.065 0.000 0.341 39 Y C -1.654 174.430 175.900 0.307 0.000 0.988 39 Y CA -1.623 56.564 58.100 0.145 0.000 1.078 39 Y CB 1.882 40.411 38.460 0.115 0.000 1.203 39 Y HN -0.350 7.995 8.280 0.107 0.000 0.453 40 L N 0.686 122.272 121.223 0.605 0.000 2.410 40 L HA 0.378 4.905 4.340 0.311 0.000 0.270 40 L C -0.904 176.204 176.870 0.396 0.000 0.983 40 L CA -0.682 54.397 54.840 0.398 0.000 0.822 40 L CB 3.725 45.934 42.059 0.250 0.000 1.285 40 L HN 0.376 9.009 8.230 0.672 0.000 0.409 41 T N -0.618 114.029 114.554 0.156 0.000 2.856 41 T HA 0.354 4.717 4.350 0.022 0.000 0.283 41 T C -1.212 173.496 174.700 0.013 0.000 1.008 41 T CA -2.466 59.624 62.100 -0.016 0.000 0.997 41 T CB 2.140 70.854 68.868 -0.257 0.000 0.992 41 T HN -0.107 8.208 8.240 0.124 0.000 0.454 42 A N 4.683 127.519 122.820 0.027 0.000 2.320 42 A HA 0.400 4.907 4.320 0.043 -0.161 0.287 42 A C -1.805 175.781 177.584 0.003 0.000 1.181 42 A CA -0.988 51.074 52.037 0.042 0.000 0.831 42 A CB 0.765 19.824 19.000 0.097 0.000 1.102 42 A HN 0.254 8.421 8.150 0.028 0.000 0.513 43 A N 3.248 126.070 122.820 0.004 0.000 2.547 43 A HA 0.359 4.683 4.320 0.007 0.000 0.297 43 A C -2.001 175.594 177.584 0.019 0.000 1.056 43 A CA -1.228 50.815 52.037 0.009 0.000 0.688 43 A CB 3.033 22.042 19.000 0.014 0.000 1.282 43 A HN 0.330 8.482 8.150 0.004 0.000 0.400 44 A N 2.455 125.298 122.820 0.039 0.000 2.548 44 A HA -0.112 4.286 4.320 0.024 -0.065 0.247 44 A C 0.120 177.733 177.584 0.049 0.000 1.067 44 A CA 0.176 52.238 52.037 0.041 0.000 0.757 44 A CB -0.096 18.932 19.000 0.048 0.000 0.996 44 A HN 0.228 8.401 8.150 0.038 0.000 0.504 45 L N 1.612 122.823 121.223 -0.020 0.000 2.461 45 L HA 0.060 4.349 4.340 -0.260 -0.105 0.272 45 L C 0.640 177.486 176.870 -0.040 0.000 1.197 45 L CA 0.865 55.632 54.840 -0.121 0.000 0.836 45 L CB 0.180 42.172 42.059 -0.112 0.000 1.105 45 L HN -0.319 7.902 8.230 -0.015 0.000 0.477 46 H N -1.173 117.885 119.070 -0.020 0.000 3.899 46 H HA 0.205 4.752 4.556 -0.015 0.000 0.260 46 H C -0.352 174.965 175.328 -0.018 0.000 1.122 46 H CA 0.174 56.211 56.048 -0.018 0.000 1.165 46 H CB 1.411 31.162 29.762 -0.019 0.000 1.503 46 H HN 0.952 9.280 8.280 -0.620 -0.420 0.671 47 N N 0.031 118.632 118.700 -0.164 0.000 2.236 47 N HA 0.012 4.754 4.740 0.002 0.000 0.196 47 N C 0.127 175.589 175.510 -0.081 0.000 1.114 47 N CA -0.336 52.670 53.050 -0.073 0.000 0.859 47 N CB 1.730 40.165 38.487 -0.088 0.000 0.982 47 N HN -0.151 8.380 8.380 -0.467 -0.431 0.493 48 L N -3.217 117.944 121.223 -0.103 0.000 3.449 48 L HA -0.494 3.799 4.340 -0.077 0.000 0.077 48 L C -0.194 176.623 176.870 -0.088 0.000 4.433 48 L CA 3.506 58.300 54.840 -0.077 0.000 0.491 48 L CB -1.036 40.998 42.059 -0.042 0.000 3.547 48 L HN -0.272 7.903 8.230 -0.141 -0.029 0.760 49 D N 0.279 120.632 120.400 -0.077 0.000 2.608 49 D HA -0.043 4.542 4.640 -0.091 0.000 0.224 49 D C -0.586 175.656 176.300 -0.096 0.000 1.123 49 D CA 1.344 55.295 54.000 -0.082 0.000 1.030 49 D CB -0.355 40.406 40.800 -0.064 0.000 1.093 49 D HN -0.184 8.121 8.370 -0.063 0.028 0.497 50 E N 2.698 122.825 120.200 -0.123 0.000 2.652 50 E HA 0.047 4.327 4.350 -0.116 0.000 0.197 50 E C -1.366 175.147 176.600 -0.146 0.000 0.936 50 E CA 0.045 56.359 56.400 -0.143 0.000 1.638 50 E CB 1.988 31.559 29.700 -0.215 0.000 1.884 50 E HN 0.023 8.272 8.360 -0.126 0.035 1.005 51 A N 0.485 123.212 122.820 -0.155 0.000 2.304 51 A HA 0.043 4.319 4.320 -0.160 -0.052 0.271 51 A C -0.235 177.215 177.584 -0.223 0.000 1.091 51 A CA -0.703 51.229 52.037 -0.174 0.000 0.812 51 A CB 1.021 19.924 19.000 -0.161 0.000 1.056 51 A HN -0.851 7.210 8.150 -0.149 0.000 0.489 52 V N -3.390 116.329 119.914 -0.325 0.000 2.508 52 V HA 0.046 3.987 4.120 -0.298 0.000 0.281 52 V C -0.790 174.944 176.094 -0.599 0.000 1.041 52 V CA -0.940 61.088 62.300 -0.452 0.000 1.016 52 V CB 0.207 31.680 31.823 -0.583 0.000 0.984 52 V HN -0.212 7.786 8.190 -0.320 0.000 0.478 53 K N 5.975 126.146 120.400 -0.381 0.000 2.262 53 K HA 0.101 4.256 4.320 -0.274 0.000 0.282 53 K C -1.116 175.399 176.600 -0.141 0.000 1.066 53 K CA -0.763 55.367 56.287 -0.261 0.000 0.901 53 K CB 0.705 33.114 32.500 -0.153 0.000 1.089 53 K HN 0.063 8.149 8.250 -0.274 0.000 0.476 54 F N 3.891 123.803 119.950 -0.063 0.000 2.450 54 F HA 0.900 5.545 4.527 -0.073 -0.162 0.328 54 F C -0.644 175.152 175.800 -0.007 0.000 1.068 54 F CA -3.038 54.926 58.000 -0.060 0.000 1.007 54 F CB 2.836 41.774 39.000 -0.104 0.000 1.251 54 F HN -0.362 7.888 8.300 -0.082 0.000 0.492 55 D N -1.717 118.826 120.400 0.237 0.000 2.857 55 D HA 0.526 5.469 4.640 0.213 -0.176 0.227 55 D C -1.087 175.284 176.300 0.119 0.000 1.192 55 D CA -0.879 53.231 54.000 0.182 0.000 0.857 55 D CB 3.875 44.779 40.800 0.174 0.000 1.645 55 D HN 0.388 8.891 8.370 0.222 0.000 0.482 56 M N 3.444 123.115 119.600 0.119 0.000 2.238 56 M HA 0.642 5.380 4.480 0.077 -0.211 0.350 56 M C -0.874 175.502 176.300 0.126 0.000 1.138 56 M CA -1.043 54.308 55.300 0.085 0.000 1.040 56 M CB 2.847 35.448 32.600 0.001 0.000 1.639 56 M HN 0.184 8.566 8.290 0.153 0.000 0.451 57 G N 0.890 109.787 108.800 0.161 0.000 2.702 57 G HA2 0.569 4.638 3.960 0.181 0.000 0.295 57 G HA3 0.569 4.639 3.960 0.184 0.000 0.295 57 G C -2.468 172.588 174.900 0.259 0.000 1.446 57 G CA -0.599 44.617 45.100 0.194 0.000 0.983 57 G HN -0.006 8.459 8.290 0.171 -0.072 0.520 58 A N 6.987 129.962 122.820 0.258 0.000 2.316 58 A HA 0.810 5.485 4.320 0.293 -0.179 0.284 58 A C -1.220 176.551 177.584 0.311 0.000 1.115 58 A CA -1.834 50.361 52.037 0.263 0.000 0.812 58 A CB 2.282 21.402 19.000 0.201 0.000 1.064 58 A HN 0.174 8.465 8.150 0.234 0.000 0.489 59 Y N -2.237 118.178 120.300 0.191 0.000 2.602 59 Y HA 0.438 5.225 4.550 0.206 -0.114 0.342 59 Y C -2.483 173.492 175.900 0.125 0.000 1.029 59 Y CA -2.725 55.484 58.100 0.182 0.000 1.080 59 Y CB 3.406 41.983 38.460 0.196 0.000 1.284 59 Y HN 0.723 9.036 8.280 0.054 0.000 0.485 60 K N -0.048 120.415 120.400 0.103 0.000 2.507 60 K HA 0.440 4.589 4.320 -0.285 0.000 0.252 60 K C -1.474 175.170 176.600 0.074 0.000 0.943 60 K CA -1.034 55.218 56.287 -0.058 0.000 0.808 60 K CB 3.266 35.747 32.500 -0.032 0.000 1.142 60 K HN -0.068 8.363 8.250 0.325 0.013 0.426 61 S N 1.548 117.209 115.700 -0.064 0.000 2.588 61 S HA 0.263 4.745 4.470 0.021 0.000 0.275 61 S C -1.146 173.389 174.600 -0.107 0.000 1.130 61 S CA -1.728 56.427 58.200 -0.075 0.000 0.855 61 S CB 2.015 65.004 63.200 -0.352 0.000 1.116 61 S HN 0.112 8.292 8.310 -0.216 0.000 0.472 62 S N 1.554 117.211 115.700 -0.071 0.000 2.994 62 S HA 0.165 4.593 4.470 -0.069 0.000 0.247 62 S C -0.506 174.052 174.600 -0.070 0.000 1.323 62 S CA -0.438 57.724 58.200 -0.063 0.000 1.246 62 S CB -0.529 62.650 63.200 -0.036 0.000 0.994 62 S HN 0.312 8.596 8.310 -0.043 0.000 0.484 63 K N 0.352 120.691 120.400 -0.102 0.000 2.758 63 K HA 0.199 4.475 4.320 -0.074 0.000 0.208 63 K C -0.631 175.929 176.600 -0.068 0.000 1.091 63 K CA -0.643 55.587 56.287 -0.094 0.000 1.059 63 K CB 0.470 32.888 32.500 -0.138 0.000 0.801 63 K HN -0.540 7.512 8.250 -0.132 0.119 0.470 64 D N 0.318 120.697 120.400 -0.036 0.000 2.142 64 D HA -0.018 4.662 4.640 0.065 0.000 0.293 64 D C -0.399 175.924 176.300 0.038 0.000 1.133 64 D CA 0.853 54.886 54.000 0.055 0.000 1.023 64 D CB 0.633 41.488 40.800 0.093 0.000 1.111 64 D HN -0.356 7.984 8.370 -0.050 0.000 0.424 65 D N -1.348 119.180 120.400 0.212 0.000 3.054 65 D HA 0.084 4.703 4.640 -0.035 0.000 0.209 65 D C -0.635 175.771 176.300 0.177 0.000 1.527 65 D CA 0.337 54.382 54.000 0.075 0.000 1.427 65 D CB 1.737 42.362 40.800 -0.292 0.000 1.059 65 D HN -0.080 8.650 8.370 0.599 0.000 0.243 66 A N -3.355 119.684 122.820 0.366 0.000 2.624 66 A HA 0.092 4.438 4.320 0.044 0.000 0.287 66 A C -1.742 175.797 177.584 -0.075 0.000 1.087 66 A CA 0.083 52.189 52.037 0.115 0.000 0.964 66 A CB 0.624 19.676 19.000 0.087 0.000 1.231 66 A HN -0.307 8.339 8.150 0.827 0.000 0.551 67 K N -1.372 118.914 120.400 -0.190 0.000 2.527 67 K HA 0.271 4.234 4.320 -0.595 0.000 0.260 67 K C -1.863 174.390 176.600 -0.578 0.000 0.937 67 K CA -1.099 54.753 56.287 -0.724 0.000 0.826 67 K CB 3.030 34.571 32.500 -1.598 0.000 1.359 67 K HN -0.595 7.745 8.250 0.150 0.000 0.434 68 I N 0.936 121.154 120.570 -0.587 0.000 2.499 68 I HA 0.180 4.194 4.170 -0.260 0.000 0.296 68 I C -0.457 175.546 176.117 -0.190 0.000 0.992 68 I CA -1.890 59.222 61.300 -0.313 0.000 1.297 68 I CB 0.598 38.498 38.000 -0.168 0.000 1.410 68 I HN 0.478 8.225 8.210 -0.772 0.000 0.507 69 T N 1.129 115.614 114.554 -0.115 0.000 2.829 69 T HA 0.728 5.430 4.350 0.300 -0.171 0.280 69 T C -0.744 174.087 174.700 0.218 0.000 0.999 69 T CA -1.800 60.347 62.100 0.079 0.000 0.983 69 T CB 2.017 70.847 68.868 -0.063 0.000 0.968 69 T HN 0.108 8.185 8.240 -0.271 0.000 0.446 70 V N -1.244 118.944 119.914 0.457 0.000 3.074 70 V HA 0.852 5.296 4.120 0.398 -0.085 0.314 70 V C -2.282 174.061 176.094 0.415 0.000 1.117 70 V CA -3.246 59.294 62.300 0.399 0.000 1.014 70 V CB 4.146 36.125 31.823 0.260 0.000 1.057 70 V HN -0.056 8.475 8.190 0.569 0.000 0.438 71 I N -4.248 116.513 120.570 0.319 0.000 2.412 71 I HA 0.709 5.224 4.170 0.318 -0.154 0.296 71 I C -0.756 175.463 176.117 0.169 0.000 0.987 71 I CA -2.578 58.886 61.300 0.272 0.000 1.180 71 I CB 1.932 40.068 38.000 0.226 0.000 1.340 71 I HN 0.389 8.715 8.210 0.292 0.059 0.455 72 L N 2.848 124.098 121.223 0.045 0.000 2.265 72 L HA 0.759 5.171 4.340 -0.200 -0.192 0.289 72 L C -0.881 175.743 176.870 -0.410 0.000 1.033 72 L CA -1.372 53.279 54.840 -0.313 0.000 0.814 72 L CB -0.069 41.543 42.059 -0.745 0.000 1.203 72 L HN 0.072 8.377 8.230 0.125 0.000 0.423 73 R N -0.233 120.104 120.500 -0.272 0.000 2.771 73 R HA 0.789 5.145 4.340 -0.391 -0.251 0.274 73 R C -1.760 174.613 176.300 0.122 0.000 0.987 73 R CA -2.749 53.212 56.100 -0.232 0.000 0.908 73 R CB 3.933 34.065 30.300 -0.280 0.000 1.213 73 R HN 0.130 8.316 8.270 -0.140 0.000 0.468 74 I N 1.272 121.928 120.570 0.144 0.000 2.416 74 I HA 0.385 4.919 4.170 0.277 -0.198 0.288 74 I C 0.362 176.490 176.117 0.017 0.000 1.051 74 I CA -1.718 59.675 61.300 0.154 0.000 1.375 74 I CB 1.068 39.106 38.000 0.063 0.000 1.407 74 I HN -0.176 8.024 8.210 -0.017 0.000 0.516 75 S N 8.189 123.901 115.700 0.019 0.000 2.423 75 S HA -0.329 4.134 4.470 -0.011 0.000 0.238 75 S C 0.534 175.103 174.600 -0.051 0.000 1.028 75 S CA 2.867 61.057 58.200 -0.016 0.000 1.000 75 S CB 0.062 63.256 63.200 -0.011 0.000 0.797 75 S HN 0.594 8.924 8.310 0.034 0.000 0.487 76 K N -1.474 118.895 120.400 -0.052 0.000 2.121 76 K HA -0.035 4.250 4.320 -0.059 0.000 0.203 76 K C -0.925 175.639 176.600 -0.062 0.000 1.041 76 K CA 0.811 57.064 56.287 -0.057 0.000 0.969 76 K CB 0.766 33.234 32.500 -0.052 0.000 0.799 76 K HN 0.027 8.200 8.250 -0.045 0.049 0.456 77 T N -4.924 109.589 114.554 -0.068 0.000 2.949 77 T HA 0.185 4.492 4.350 -0.072 0.000 0.287 77 T C -0.622 173.991 174.700 -0.145 0.000 1.034 77 T CA -2.293 59.758 62.100 -0.082 0.000 1.018 77 T CB 2.525 71.354 68.868 -0.064 0.000 1.135 77 T HN -0.610 7.592 8.240 -0.062 0.000 0.532 78 Q N 1.169 120.860 119.800 -0.183 0.000 2.771 78 Q HA 0.182 4.220 4.340 -0.503 0.000 0.239 78 Q C -1.449 174.214 176.000 -0.562 0.000 1.231 78 Q CA -1.094 54.458 55.803 -0.419 0.000 1.056 78 Q CB -1.663 26.942 28.738 -0.223 0.000 1.284 78 Q HN 0.520 8.720 8.270 -0.117 0.000 0.558 79 L N 3.462 124.412 121.223 -0.454 0.000 2.264 79 L HA 0.684 5.270 4.340 -0.166 -0.345 0.287 79 L C -0.606 176.070 176.870 -0.323 0.000 1.039 79 L CA -0.991 53.697 54.840 -0.254 0.000 0.829 79 L CB 0.475 42.506 42.059 -0.047 0.000 1.211 79 L HN -0.475 7.498 8.230 -0.345 0.050 0.427 80 Y N 2.724 123.020 120.300 -0.007 0.000 2.361 80 Y HA 0.733 5.461 4.550 -0.163 -0.275 0.332 80 Y C 0.554 176.432 175.900 -0.038 0.000 1.101 80 Y CA -2.189 55.873 58.100 -0.064 0.000 1.137 80 Y CB 2.361 40.805 38.460 -0.026 0.000 1.207 80 Y HN 0.121 8.436 8.280 0.057 0.000 0.463 81 V N -2.195 117.748 119.914 0.049 0.000 2.432 81 V HA 0.308 4.501 4.120 0.121 0.000 0.271 81 V C -0.349 175.891 176.094 0.242 0.000 1.046 81 V CA -1.194 61.169 62.300 0.104 0.000 0.945 81 V CB 0.278 32.107 31.823 0.010 0.000 0.992 81 V HN -0.013 8.102 8.190 -0.125 0.000 0.471 82 T N 3.452 118.120 114.554 0.190 0.000 2.907 82 T HA 0.166 4.734 4.350 0.157 -0.123 0.284 82 T C -1.339 173.454 174.700 0.155 0.000 1.004 82 T CA -2.233 59.958 62.100 0.153 0.000 1.063 82 T CB 1.836 70.753 68.868 0.082 0.000 0.992 82 T HN -0.283 8.046 8.240 0.149 0.000 0.483 83 A N 3.057 125.930 122.820 0.089 0.000 2.310 83 A HA 0.114 4.528 4.320 0.155 0.000 0.300 83 A C -0.727 176.904 177.584 0.080 0.000 1.269 83 A CA -0.677 51.409 52.037 0.083 0.000 0.909 83 A CB 0.600 19.579 19.000 -0.034 0.000 1.144 83 A HN 0.015 8.026 8.150 0.019 0.150 0.540 84 Q N 4.179 124.030 119.800 0.086 0.000 1.669 84 Q HA -0.127 4.245 4.340 0.054 0.000 0.410 84 Q C -0.629 175.387 176.000 0.027 0.000 0.936 84 Q CA 1.360 57.197 55.803 0.057 0.000 0.895 84 Q CB 1.056 29.823 28.738 0.049 0.000 0.941 84 Q HN 0.453 8.787 8.270 0.107 0.000 0.409 85 D N -3.326 117.073 120.400 -0.001 0.000 2.795 85 D HA 0.082 4.652 4.640 -0.116 0.000 0.206 85 D C -1.554 174.728 176.300 -0.030 0.000 1.278 85 D CA 0.520 54.476 54.000 -0.073 0.000 0.839 85 D CB 1.212 41.932 40.800 -0.132 0.000 1.700 85 D HN -0.119 8.266 8.370 0.024 0.000 0.549 86 E N 1.367 121.555 120.200 -0.021 0.000 3.259 86 E HA -0.486 3.886 4.350 0.036 0.000 0.332 86 E C -1.443 175.189 176.600 0.054 0.000 1.477 86 E CA 1.624 58.035 56.400 0.018 0.000 1.742 86 E CB -0.838 28.860 29.700 -0.002 0.000 1.842 86 E HN 0.111 8.445 8.360 -0.044 0.000 0.499 87 D N 2.373 122.799 120.400 0.044 0.000 2.767 87 D HA 0.138 5.107 4.640 0.088 -0.276 0.241 87 D C -1.137 175.186 176.300 0.038 0.000 1.187 87 D CA -0.565 53.469 54.000 0.056 0.000 0.999 87 D CB -0.503 40.320 40.800 0.039 0.000 1.042 87 D HN 0.088 8.473 8.370 0.025 0.000 0.510 88 Q N 2.305 122.136 119.800 0.051 0.000 2.325 88 Q HA 0.333 4.681 4.340 0.014 0.000 0.270 88 Q C -2.162 173.883 176.000 0.074 0.000 1.020 88 Q CA -3.158 52.668 55.803 0.038 0.000 0.785 88 Q CB 2.374 31.125 28.738 0.021 0.000 1.259 88 Q HN -0.705 7.552 8.270 0.068 0.053 0.452 89 P HA -0.127 4.402 4.420 0.182 0.000 0.260 89 P C -0.684 176.701 177.300 0.143 0.000 1.172 89 P CA -0.070 63.105 63.100 0.125 0.000 0.760 89 P CB -0.025 31.682 31.700 0.011 0.000 0.773 90 V N -0.012 120.007 119.914 0.175 0.000 2.617 90 V HA -0.137 4.061 4.120 0.131 0.000 0.304 90 V C -0.804 175.346 176.094 0.094 0.000 1.040 90 V CA 0.256 62.646 62.300 0.150 0.000 1.149 90 V CB 0.330 32.265 31.823 0.187 0.000 0.914 90 V HN 0.127 8.445 8.190 0.212 0.000 0.487 91 L N 6.366 127.614 121.223 0.042 0.000 2.257 91 L HA 0.119 4.544 4.340 -0.127 -0.161 0.290 91 L C -0.578 176.297 176.870 0.008 0.000 1.044 91 L CA -1.306 53.510 54.840 -0.040 0.000 0.810 91 L CB 0.445 42.468 42.059 -0.060 0.000 1.193 91 L HN 0.102 8.368 8.230 0.061 0.000 0.425 92 L N 6.865 128.086 121.223 -0.005 0.000 2.407 92 L HA 0.088 4.659 4.340 0.077 -0.185 0.282 92 L C -0.175 176.709 176.870 0.024 0.000 1.110 92 L CA -0.199 54.664 54.840 0.039 0.000 0.863 92 L CB -0.047 42.042 42.059 0.051 0.000 1.207 92 L HN -0.258 7.832 8.230 -0.056 0.106 0.454 93 K N 6.976 127.417 120.400 0.069 0.000 2.172 93 K HA 0.278 4.619 4.320 0.035 0.000 0.276 93 K C -1.062 175.587 176.600 0.083 0.000 1.013 93 K CA -1.960 54.373 56.287 0.077 0.000 0.913 93 K CB 0.747 33.317 32.500 0.116 0.000 1.055 93 K HN -0.333 7.982 8.250 0.107 0.000 0.461 94 E N 5.033 125.262 120.200 0.048 0.000 2.155 94 E HA 0.573 5.146 4.350 -0.004 -0.225 0.264 94 E C -1.022 175.608 176.600 0.049 0.000 0.886 94 E CA -1.220 55.194 56.400 0.024 0.000 0.752 94 E CB 1.781 31.478 29.700 -0.005 0.000 1.133 94 E HN 0.324 8.705 8.360 0.035 0.000 0.414 95 M N 6.624 126.274 119.600 0.082 0.000 2.151 95 M HA 0.302 4.813 4.480 0.052 0.000 0.290 95 M C -2.835 173.505 176.300 0.066 0.000 0.965 95 M CA -2.875 52.477 55.300 0.087 0.000 0.930 95 M CB 2.146 34.827 32.600 0.134 0.000 1.560 95 M HN -0.271 8.067 8.290 0.080 0.000 0.438 96 P HA -0.088 4.333 4.420 0.002 0.000 0.261 96 P C -1.434 175.880 177.300 0.023 0.000 1.183 96 P CA 0.268 63.377 63.100 0.014 0.000 0.761 96 P CB -0.110 31.592 31.700 0.004 0.000 0.785 97 E N 1.380 121.588 120.200 0.014 0.000 7.594 97 E HA -0.295 4.052 4.350 -0.004 0.000 0.456 97 E C -1.263 175.365 176.600 0.047 0.000 0.371 97 E CA 0.116 56.523 56.400 0.011 0.000 0.673 97 E CB 0.524 30.222 29.700 -0.003 0.000 0.967 97 E HN -0.029 8.331 8.360 0.000 0.000 0.264 98 I N 0.249 120.844 120.570 0.042 0.000 2.471 98 I HA 0.259 4.543 4.170 0.191 0.000 0.286 98 I C -1.978 174.149 176.117 0.016 0.000 1.079 98 I CA -2.166 59.183 61.300 0.081 0.000 1.398 98 I CB 0.071 38.107 38.000 0.059 0.000 1.403 98 I HN 0.086 8.300 8.210 0.008 0.000 0.530 99 P HA 0.058 4.466 4.420 -0.020 0.000 0.271 99 P C -0.914 176.376 177.300 -0.016 0.000 1.216 99 P CA -0.318 62.771 63.100 -0.019 0.000 0.776 99 P CB 0.753 32.424 31.700 -0.048 0.000 0.881 100 K N -1.015 119.383 120.400 -0.003 0.000 2.348 100 K HA 0.074 4.389 4.320 -0.009 0.000 0.194 100 K C -0.771 175.946 176.600 0.194 0.000 1.052 100 K CA 0.404 56.726 56.287 0.058 0.000 1.004 100 K CB 0.734 33.255 32.500 0.035 0.000 0.873 100 K HN 0.326 8.574 8.250 -0.004 0.000 0.523 101 T N -3.553 111.049 114.554 0.080 0.000 2.847 101 T HA 0.297 4.849 4.350 0.091 -0.148 0.291 101 T C -0.819 173.843 174.700 -0.062 0.000 0.998 101 T CA -1.777 60.344 62.100 0.035 0.000 0.967 101 T CB 1.662 70.532 68.868 0.004 0.000 0.954 101 T HN -0.699 7.559 8.240 0.031 0.000 0.441 102 I N 7.142 127.647 120.570 -0.108 0.000 2.353 102 I HA 0.254 4.330 4.170 -0.156 0.000 0.293 102 I C 0.303 176.159 176.117 -0.435 0.000 0.992 102 I CA -2.013 59.174 61.300 -0.189 0.000 1.268 102 I CB -0.104 37.838 38.000 -0.097 0.000 1.387 102 I HN -0.090 8.088 8.210 -0.052 0.000 0.478 103 T N 3.891 118.268 114.554 -0.295 0.000 2.893 103 T HA 0.390 4.465 4.350 -0.459 0.000 0.281 103 T C 1.236 175.848 174.700 -0.147 0.000 1.027 103 T CA -1.754 60.170 62.100 -0.293 0.000 0.953 103 T CB 1.187 69.951 68.868 -0.174 0.000 1.434 103 T HN 0.215 8.333 8.240 -0.204 0.000 0.597 104 G N -0.903 107.849 108.800 -0.081 0.000 3.714 104 G HA2 0.189 4.177 3.960 0.047 0.000 0.276 104 G HA3 0.189 4.152 3.960 0.006 0.000 0.276 104 G C -1.105 173.773 174.900 -0.037 0.000 1.058 104 G CA -0.065 45.030 45.100 -0.008 0.000 1.700 104 G HN 0.361 8.589 8.290 -0.102 0.000 0.605 105 S N 0.530 116.196 115.700 -0.056 0.000 2.348 105 S HA 0.081 4.523 4.470 -0.048 0.000 0.276 105 S C 0.703 175.254 174.600 -0.080 0.000 1.027 105 S CA 0.058 58.221 58.200 -0.061 0.000 1.386 105 S CB 1.236 64.399 63.200 -0.061 0.000 1.122 105 S HN -0.482 7.733 8.310 -0.065 0.056 0.573 106 E N 1.056 121.189 120.200 -0.111 0.000 2.437 106 E HA 0.252 4.517 4.350 -0.143 0.000 0.195 106 E C 0.061 176.565 176.600 -0.160 0.000 1.029 106 E CA -0.550 55.755 56.400 -0.158 0.000 0.948 106 E CB 0.120 29.683 29.700 -0.229 0.000 1.082 106 E HN -0.131 8.165 8.360 -0.107 0.000 0.456 107 T N -0.074 114.408 114.554 -0.119 0.000 3.098 107 T HA -0.234 4.026 4.350 -0.150 0.000 0.266 107 T C -0.049 174.568 174.700 -0.138 0.000 1.145 107 T CA 1.504 63.529 62.100 -0.125 0.000 1.092 107 T CB -0.171 68.638 68.868 -0.098 0.000 0.908 107 T HN -0.043 8.049 8.240 -0.093 0.092 0.526 108 N N -1.517 117.115 118.700 -0.113 0.000 2.336 108 N HA -0.152 4.512 4.740 -0.127 0.000 0.177 108 N C 1.449 176.899 175.510 -0.101 0.000 1.018 108 N CA 2.450 55.441 53.050 -0.098 0.000 0.878 108 N CB 0.237 38.707 38.487 -0.029 0.000 0.997 108 N HN 0.067 8.308 8.380 -0.100 0.079 0.433 109 L N -4.239 116.955 121.223 -0.048 0.000 2.645 109 L HA 0.255 4.999 4.340 0.249 -0.254 0.235 109 L C -1.277 175.672 176.870 0.130 0.000 1.150 109 L CA 0.243 55.133 54.840 0.083 0.000 0.911 109 L CB -0.886 41.168 42.059 -0.009 0.000 1.077 109 L HN -0.831 7.346 8.230 -0.088 0.000 0.438 110 L N -2.110 119.090 121.223 -0.038 0.000 2.325 110 L HA 0.216 4.717 4.340 0.269 0.000 0.279 110 L C -0.871 175.987 176.870 -0.021 0.000 1.054 110 L CA -0.503 54.397 54.840 0.100 0.000 0.804 110 L CB 1.443 43.533 42.059 0.051 0.000 1.200 110 L HN -1.029 6.995 8.230 -0.152 0.115 0.436 111 F N 0.006 120.163 119.950 0.344 0.000 2.585 111 F HA 0.373 5.255 4.527 0.350 -0.145 0.319 111 F C -1.301 174.785 175.800 0.477 0.000 1.165 111 F CA -1.345 56.895 58.000 0.400 0.000 0.949 111 F CB 4.377 43.637 39.000 0.434 0.000 1.218 111 F HN -0.141 8.505 8.300 0.576 0.000 0.453 112 F N 5.444 125.609 119.950 0.358 0.000 2.405 112 F HA 0.304 4.916 4.527 0.142 0.000 0.358 112 F C -1.763 174.212 175.800 0.291 0.000 1.151 112 F CA -1.489 56.637 58.000 0.210 0.000 1.161 112 F CB 1.419 40.454 39.000 0.059 0.000 1.245 112 F HN 0.719 9.330 8.300 0.518 0.000 0.545 113 W N 6.867 128.109 121.300 -0.096 0.000 2.316 113 W HA 0.570 5.360 4.660 -0.088 -0.182 0.308 113 W C -1.549 174.815 176.519 -0.259 0.000 1.106 113 W CA -3.205 54.041 57.345 -0.165 0.000 1.262 113 W CB 0.182 29.515 29.460 -0.210 0.000 1.233 113 W HN -0.189 7.912 8.180 -0.131 0.000 0.447 114 E N 6.300 126.515 120.200 0.024 0.000 2.055 114 E HA 0.194 4.371 4.350 -0.288 0.000 0.274 114 E C -1.133 175.647 176.600 0.299 0.000 0.949 114 E CA -1.392 55.038 56.400 0.050 0.000 0.775 114 E CB 1.407 31.285 29.700 0.296 0.000 1.097 114 E HN -0.317 8.184 8.360 0.236 0.000 0.404 115 T N 9.072 123.710 114.554 0.140 0.000 2.767 115 T HA 0.177 4.686 4.350 0.265 0.000 0.288 115 T C -0.746 174.020 174.700 0.110 0.000 0.963 115 T CA -0.736 61.495 62.100 0.218 0.000 1.019 115 T CB 0.590 69.633 68.868 0.293 0.000 0.923 115 T HN 0.491 8.678 8.240 -0.089 0.000 0.468 116 H N 8.846 127.978 119.070 0.104 0.000 2.786 116 H HA 0.139 4.743 4.556 0.081 0.000 0.284 116 H C -0.216 175.141 175.328 0.049 0.000 1.104 116 H CA -0.850 55.252 56.048 0.091 0.000 1.339 116 H CB 1.130 30.981 29.762 0.149 0.000 1.427 116 H HN 0.672 9.042 8.280 0.322 0.104 0.497 117 G N 6.617 115.483 108.800 0.110 0.000 3.099 117 G HA2 -0.498 3.491 3.960 0.048 0.000 0.331 117 G HA3 -0.498 3.506 3.960 0.074 0.000 0.331 117 G C 0.336 175.269 174.900 0.056 0.000 1.216 117 G CA 2.152 47.294 45.100 0.071 0.000 0.977 117 G HN 0.527 8.856 8.290 0.065 0.000 0.600 118 T N 5.681 120.264 114.554 0.048 0.000 3.046 118 T HA -0.025 4.338 4.350 0.020 0.000 0.242 118 T C -0.115 174.600 174.700 0.024 0.000 1.018 118 T CA 1.308 63.424 62.100 0.027 0.000 1.131 118 T CB 0.858 69.734 68.868 0.015 0.000 0.904 118 T HN -0.115 8.158 8.240 0.055 0.000 0.459 119 K N 2.102 122.511 120.400 0.014 0.000 2.107 119 K HA 0.146 4.564 4.320 -0.024 -0.112 0.251 119 K C -1.501 175.070 176.600 -0.048 0.000 1.012 119 K CA -0.752 55.508 56.287 -0.045 0.000 0.920 119 K CB 1.036 33.459 32.500 -0.129 0.000 1.033 119 K HN -0.690 7.577 8.250 0.028 0.000 0.478 120 N N -2.680 115.937 118.700 -0.137 0.000 2.484 120 N HA 0.528 5.419 4.740 0.026 -0.135 0.269 120 N C -1.796 173.588 175.510 -0.209 0.000 1.237 120 N CA -0.188 52.804 53.050 -0.096 0.000 0.838 120 N CB 3.579 42.050 38.487 -0.026 0.000 1.593 120 N HN 0.040 8.334 8.380 -0.143 0.000 0.485 121 Y N -3.007 117.364 120.300 0.118 0.000 2.528 121 Y HA 0.283 5.058 4.550 0.375 0.000 0.335 121 Y C -0.656 175.300 175.900 0.093 0.000 1.093 121 Y CA -1.180 57.067 58.100 0.244 0.000 1.134 121 Y CB 3.093 41.750 38.460 0.328 0.000 1.253 121 Y HN 0.635 8.991 8.280 0.316 0.113 0.478 122 F N -0.076 120.316 119.950 0.736 0.000 2.513 122 F HA 0.366 5.290 4.527 0.662 0.000 0.358 122 F C -0.618 175.608 175.800 0.711 0.000 1.118 122 F CA -0.652 57.753 58.000 0.675 0.000 1.037 122 F CB 1.274 40.532 39.000 0.431 0.000 1.276 122 F HN 0.704 9.578 8.300 0.957 0.000 0.446 123 T N 7.065 122.052 114.554 0.722 0.000 2.845 123 T HA 0.284 4.594 4.350 -0.067 0.000 0.288 123 T C -0.795 173.958 174.700 0.088 0.000 0.980 123 T CA -0.012 62.234 62.100 0.244 0.000 1.071 123 T CB 1.411 70.393 68.868 0.190 0.000 0.941 123 T HN 0.802 9.398 8.240 0.756 0.098 0.487 124 S N 4.261 119.837 115.700 -0.206 0.000 2.510 124 S HA 0.005 4.098 4.470 -0.629 0.000 0.279 124 S C 0.610 175.048 174.600 -0.269 0.000 1.284 124 S CA -0.684 57.311 58.200 -0.341 0.000 1.059 124 S CB 0.616 63.669 63.200 -0.244 0.000 0.901 124 S HN -0.078 8.033 8.310 -0.332 0.000 0.491 125 V N 7.883 127.652 119.914 -0.242 0.000 2.871 125 V HA -0.302 3.728 4.120 -0.151 0.000 0.256 125 V C 0.509 176.491 176.094 -0.187 0.000 1.082 125 V CA 2.561 64.773 62.300 -0.146 0.000 1.105 125 V CB -0.112 31.704 31.823 -0.012 0.000 0.713 125 V HN -0.051 7.932 8.190 -0.345 0.000 0.473 126 A N -0.180 122.507 122.820 -0.222 0.000 1.826 126 A HA -0.171 3.986 4.320 -0.272 0.000 0.214 126 A C 0.307 177.638 177.584 -0.421 0.000 1.212 126 A CA 1.458 53.326 52.037 -0.282 0.000 0.605 126 A CB 0.689 19.565 19.000 -0.206 0.000 0.861 126 A HN -0.526 7.447 8.150 -0.242 0.032 0.447 127 H N -2.398 116.593 119.070 -0.131 0.000 2.587 127 H HA 0.373 4.868 4.556 -0.101 0.000 0.325 127 H C -1.779 173.446 175.328 -0.170 0.000 1.012 127 H CA -2.700 53.278 56.048 -0.116 0.000 1.213 127 H CB 0.741 30.457 29.762 -0.076 0.000 1.431 127 H HN -0.541 7.696 8.280 -0.071 0.000 0.492 128 P HA -0.156 4.090 4.420 -0.290 0.000 0.216 128 P C 0.368 177.537 177.300 -0.219 0.000 1.153 128 P CA 2.145 65.132 63.100 -0.190 0.000 0.858 128 P CB 0.445 32.070 31.700 -0.126 0.000 0.789 129 N N -4.476 114.197 118.700 -0.045 0.000 2.571 129 N HA -0.111 4.757 4.740 0.213 0.000 0.189 129 N C -1.124 174.441 175.510 0.093 0.000 1.154 129 N CA 0.612 53.714 53.050 0.086 0.000 0.907 129 N CB 0.155 38.703 38.487 0.102 0.000 0.977 129 N HN 0.123 8.488 8.380 0.005 0.019 0.449 130 L N -1.879 119.273 121.223 -0.117 0.000 2.312 130 L HA 0.244 4.827 4.340 0.145 -0.157 0.281 130 L C -1.174 175.543 176.870 -0.256 0.000 1.070 130 L CA -0.116 54.705 54.840 -0.031 0.000 0.805 130 L CB 0.624 42.686 42.059 0.004 0.000 1.174 130 L HN -0.673 7.349 8.230 -0.181 0.099 0.434 131 F N 0.510 120.592 119.950 0.220 0.000 2.601 131 F HA 0.495 5.415 4.527 0.388 -0.160 0.309 131 F C -0.839 175.179 175.800 0.362 0.000 1.089 131 F CA -1.321 56.868 58.000 0.315 0.000 0.940 131 F CB 4.994 44.148 39.000 0.257 0.000 1.273 131 F HN 0.222 8.831 8.300 0.386 -0.078 0.450 132 I N 3.379 124.357 120.570 0.680 0.000 2.294 132 I HA 0.134 4.738 4.170 0.488 -0.141 0.295 132 I C -0.709 175.723 176.117 0.525 0.000 1.098 132 I CA -1.688 59.980 61.300 0.614 0.000 1.277 132 I CB -1.766 36.630 38.000 0.660 0.000 1.434 132 I HN -0.159 8.535 8.210 0.807 0.000 0.498 133 A N 9.346 132.372 122.820 0.342 0.000 2.279 133 A HA 0.220 4.688 4.320 0.079 -0.100 0.303 133 A C -1.564 176.110 177.584 0.150 0.000 1.108 133 A CA -1.269 50.873 52.037 0.175 0.000 0.830 133 A CB 2.290 21.387 19.000 0.163 0.000 1.106 133 A HN -0.128 8.226 8.150 0.341 0.000 0.493 134 T N 2.495 117.065 114.554 0.027 0.000 2.824 134 T HA 0.207 4.652 4.350 0.158 0.000 0.282 134 T C -1.267 173.476 174.700 0.072 0.000 0.993 134 T CA -0.666 61.469 62.100 0.059 0.000 0.967 134 T CB 1.444 70.283 68.868 -0.049 0.000 0.960 134 T HN 0.083 8.188 8.240 -0.036 0.114 0.441 135 K N 5.342 125.813 120.400 0.119 0.000 2.156 135 K HA 0.274 4.661 4.320 0.112 0.000 0.250 135 K C -0.388 176.249 176.600 0.061 0.000 0.955 135 K CA -2.441 53.920 56.287 0.124 0.000 0.855 135 K CB 0.916 33.553 32.500 0.229 0.000 1.101 135 K HN 0.263 8.602 8.250 0.148 0.000 0.434 136 Q N -0.144 119.675 119.800 0.032 0.000 2.187 136 Q HA -0.112 4.219 4.340 -0.015 0.000 0.199 136 Q C 0.355 176.298 176.000 -0.095 0.000 0.957 136 Q CA 2.603 58.392 55.803 -0.024 0.000 0.857 136 Q CB 0.376 29.099 28.738 -0.025 0.000 0.929 136 Q HN 0.360 8.665 8.270 0.058 0.000 0.453 137 D N -5.283 115.017 120.400 -0.167 0.000 2.415 137 D HA 0.018 4.484 4.640 -0.290 0.000 0.269 137 D C -0.451 175.541 176.300 -0.513 0.000 1.099 137 D CA 0.172 53.950 54.000 -0.372 0.000 0.865 137 D CB 1.148 41.631 40.800 -0.529 0.000 1.359 137 D HN -0.184 8.105 8.370 -0.092 0.026 0.506 138 Y N -0.701 119.506 120.300 -0.155 0.000 2.436 138 Y HA 0.064 4.288 4.550 -0.543 0.000 0.336 138 Y C -0.208 175.602 175.900 -0.151 0.000 1.318 138 Y CA -1.427 56.547 58.100 -0.211 0.000 1.493 138 Y CB 1.001 39.512 38.460 0.084 0.000 1.547 138 Y HN -0.752 7.501 8.280 -0.044 0.000 0.549 139 W N -1.980 119.454 121.300 0.223 0.000 2.170 139 W HA -0.052 4.786 4.660 0.134 -0.097 0.336 139 W C 0.361 176.984 176.519 0.173 0.000 1.283 139 W CA 0.178 57.617 57.345 0.156 0.000 1.224 139 W CB 0.683 30.219 29.460 0.127 0.000 1.132 139 W HN -0.001 8.653 8.180 0.791 0.000 0.571 140 V N 2.899 123.039 119.914 0.375 0.000 2.400 140 V HA -0.080 4.219 4.120 0.298 0.000 0.263 140 V C -0.555 175.738 176.094 0.331 0.000 1.026 140 V CA 0.599 63.094 62.300 0.325 0.000 1.077 140 V CB -0.544 31.462 31.823 0.305 0.000 1.054 140 V HN -0.268 8.134 8.190 0.354 0.000 0.477 141 C N 5.193 124.676 119.300 0.305 0.000 2.560 141 C HA 0.300 4.919 4.460 0.265 0.000 0.359 141 C C -1.503 173.654 174.990 0.277 0.000 2.885 141 C CA -3.700 55.478 59.018 0.267 0.000 1.861 141 C CB 2.407 30.280 27.740 0.221 0.000 2.588 141 C HN -0.415 7.989 8.230 0.289 0.000 0.397 142 L N -6.870 114.499 121.223 0.243 0.000 2.309 142 L HA 0.973 5.664 4.340 0.329 -0.154 0.261 142 L C -1.608 175.393 176.870 0.217 0.000 1.021 142 L CA -1.430 53.570 54.840 0.267 0.000 0.823 142 L CB 4.181 46.392 42.059 0.254 0.000 1.366 142 L HN -0.149 8.203 8.230 0.202 0.000 0.423 143 A N -2.703 120.262 122.820 0.243 0.000 2.566 143 A HA 0.262 4.795 4.320 0.148 -0.125 0.290 143 A C -2.453 175.277 177.584 0.244 0.000 1.071 143 A CA 0.006 52.161 52.037 0.197 0.000 0.658 143 A CB 3.034 22.136 19.000 0.170 0.000 1.285 143 A HN 0.573 8.899 8.150 0.304 0.007 0.427 144 G N -2.805 106.100 108.800 0.174 0.000 2.348 144 G HA2 0.134 4.257 3.960 0.272 0.000 0.312 144 G HA3 0.134 4.173 3.960 0.131 0.000 0.312 144 G C -0.269 174.696 174.900 0.108 0.000 1.126 144 G CA -0.650 44.553 45.100 0.173 0.000 0.865 144 G HN 0.165 8.531 8.290 0.126 0.000 0.474 145 G N 0.224 109.060 108.800 0.060 0.000 2.504 145 G HA2 0.353 4.343 3.960 0.050 0.000 0.326 145 G HA3 0.353 4.303 3.960 -0.016 0.000 0.326 145 G C -1.752 173.145 174.900 -0.004 0.000 1.073 145 G CA -1.414 43.698 45.100 0.019 0.000 1.030 145 G HN 0.156 8.469 8.290 0.038 0.000 0.448 146 P HA 0.467 4.885 4.420 -0.004 0.000 0.298 146 P C -1.497 175.810 177.300 0.012 0.000 1.334 146 P CA -2.492 60.612 63.100 0.006 0.000 0.942 146 P CB 0.891 32.598 31.700 0.012 0.000 1.162 147 P HA -0.332 4.087 4.420 -0.000 0.000 0.195 147 P C -1.206 176.102 177.300 0.013 0.000 1.145 147 P CA 1.245 64.349 63.100 0.007 0.000 0.830 147 P CB -0.721 30.985 31.700 0.009 0.000 1.033 148 S N -2.407 113.305 115.700 0.021 0.000 2.565 148 S HA -0.051 4.438 4.470 0.033 0.000 0.276 148 S C -0.041 174.562 174.600 0.005 0.000 1.326 148 S CA 0.651 58.868 58.200 0.029 0.000 1.045 148 S CB 0.834 64.066 63.200 0.054 0.000 0.918 148 S HN -0.086 8.087 8.310 0.023 0.151 0.505 149 I N 6.200 126.761 120.570 -0.015 0.000 2.293 149 I HA -0.023 4.117 4.170 -0.050 0.000 0.299 149 I C -0.038 176.009 176.117 -0.117 0.000 1.153 149 I CA -1.692 59.570 61.300 -0.063 0.000 1.302 149 I CB -2.841 35.109 38.000 -0.083 0.000 1.460 149 I HN -0.006 8.202 8.210 -0.003 0.000 0.552 150 T N 7.604 122.121 114.554 -0.062 0.000 3.332 150 T HA 0.052 4.471 4.350 -0.092 -0.124 0.246 150 T C -1.360 173.299 174.700 -0.069 0.000 0.943 150 T CA 0.223 62.304 62.100 -0.031 0.000 0.922 150 T CB -0.522 68.411 68.868 0.108 0.000 1.086 150 T HN -0.348 7.875 8.240 -0.028 0.000 0.590 151 D N 0.829 121.077 120.400 -0.252 0.000 2.229 151 D HA 0.127 4.614 4.640 -0.255 0.000 0.249 151 D C -1.015 174.976 176.300 -0.515 0.000 1.027 151 D CA 0.689 54.514 54.000 -0.290 0.000 0.923 151 D CB 2.149 42.827 40.800 -0.202 0.000 1.174 151 D HN -0.388 7.689 8.370 -0.259 0.137 0.443 152 F N -0.381 119.559 119.950 -0.016 0.000 2.650 152 F HA 0.187 4.762 4.527 0.080 0.000 0.320 152 F C -2.144 173.659 175.800 0.004 0.000 1.091 152 F CA -0.783 57.260 58.000 0.071 0.000 0.962 152 F CB 4.921 44.079 39.000 0.264 0.000 1.363 152 F HN -0.422 7.812 8.300 -0.111 0.000 0.482 153 Q N -0.699 119.286 119.800 0.310 0.000 2.352 153 Q HA 0.366 4.767 4.340 0.103 0.000 0.270 153 Q C -2.738 173.346 176.000 0.141 0.000 1.006 153 Q CA -0.793 55.098 55.803 0.147 0.000 0.880 153 Q CB 4.580 33.367 28.738 0.082 0.000 1.392 153 Q HN 0.397 8.944 8.270 0.462 0.000 0.401 154 I N 4.984 125.598 120.570 0.074 0.000 2.297 154 I HA 0.114 4.328 4.170 0.073 0.000 0.291 154 I C -1.966 174.152 176.117 0.002 0.000 1.033 154 I CA -0.854 60.470 61.300 0.040 0.000 1.253 154 I CB 0.765 38.759 38.000 -0.010 0.000 1.396 154 I HN 0.490 8.728 8.210 0.048 0.000 0.476 155 L N 6.515 127.752 121.223 0.023 0.000 2.305 155 L HA 0.483 4.813 4.340 -0.016 0.000 0.284 155 L C -1.214 175.670 176.870 0.024 0.000 1.013 155 L CA -1.403 53.443 54.840 0.010 0.000 0.819 155 L CB 1.737 43.810 42.059 0.022 0.000 1.227 155 L HN -0.315 7.944 8.230 0.049 0.000 0.417 156 E N 2.734 122.942 120.200 0.013 0.000 2.319 156 E HA 0.010 4.459 4.350 0.165 0.000 0.268 156 E C -0.889 175.754 176.600 0.072 0.000 1.050 156 E CA -1.036 55.421 56.400 0.095 0.000 0.878 156 E CB 0.913 30.671 29.700 0.098 0.000 1.066 156 E HN 0.162 8.505 8.360 -0.029 0.000 0.406 157 N N 1.896 120.646 118.700 0.082 0.000 2.413 157 N HA -0.106 4.651 4.740 0.028 0.000 0.266 157 N C -0.452 175.084 175.510 0.044 0.000 1.238 157 N CA -0.522 52.552 53.050 0.040 0.000 0.972 157 N CB 1.181 39.675 38.487 0.011 0.000 1.210 157 N HN 0.125 8.574 8.380 0.116 0.000 0.547 158 Q N -0.045 119.769 119.800 0.023 0.000 2.020 158 Q HA -0.118 4.239 4.340 0.029 0.000 0.198 158 Q C -0.009 176.001 176.000 0.017 0.000 0.974 158 Q CA 1.703 57.519 55.803 0.021 0.000 0.829 158 Q CB 0.349 29.094 28.738 0.012 0.000 0.894 158 Q HN 0.330 8.609 8.270 0.014 0.000 0.433 159 A N 0.000 122.822 122.820 0.003 0.000 2.254 159 A HA 0.000 4.313 4.320 -0.012 0.000 0.244 159 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 159 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 159 A HN 0.000 8.150 8.150 0.001 0.000 0.486